[5-(3,4-Diacetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
| Internal ID | 8283138c-d2b2-432d-9bc8-f756c4915a14 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [5-(3,4-diacetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O6/c1-16(12-15-30-18(3)27)10-11-21-17(2)22(31-19(4)28)23(32-20(5)29)24-25(6,7)13-9-14-26(21,24)8/h12,22-24H,9-11,13-15H2,1-8H3 |
| InChI Key | ZCSONGATRIIYBY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O6 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [5-(3,4-Diacetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2afce2c0-8610-11ee-9610-d364b44408db.jpg "2D Structure of [5-(3,4-Diacetyloxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.5534 | 55.34% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8780 | 87.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8379 | 83.79% |
| OATP1B3 inhibitior | + | 0.8746 | 87.46% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9153 | 91.53% |
| P-glycoprotein inhibitior | + | 0.8432 | 84.32% |
| P-glycoprotein substrate | - | 0.6881 | 68.81% |
| CYP3A4 substrate | + | 0.6591 | 65.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8058 | 80.58% |
| CYP2C9 inhibition | - | 0.6719 | 67.19% |
| CYP2C19 inhibition | - | 0.7701 | 77.01% |
| CYP2D6 inhibition | - | 0.9000 | 90.00% |
| CYP1A2 inhibition | - | 0.8285 | 82.85% |
| CYP2C8 inhibition | + | 0.4667 | 46.67% |
| CYP inhibitory promiscuity | - | 0.6899 | 68.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5794 | 57.94% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.8677 | 86.77% |
| Skin irritation | - | 0.6315 | 63.15% |
| Skin corrosion | - | 0.9818 | 98.18% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6452 | 64.52% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5479 | 54.79% |
| skin sensitisation | - | 0.6660 | 66.60% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6868 | 68.68% |
| Acute Oral Toxicity (c) | III | 0.6003 | 60.03% |
| Estrogen receptor binding | + | 0.5535 | 55.35% |
| Androgen receptor binding | + | 0.6071 | 60.71% |
| Thyroid receptor binding | + | 0.5877 | 58.77% |
| Glucocorticoid receptor binding | + | 0.7193 | 71.93% |
| Aromatase binding | + | 0.5785 | 57.85% |
| PPAR gamma | + | 0.6600 | 66.00% |
| Honey bee toxicity | - | 0.7379 | 73.79% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6355 | 63.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.43% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.08% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.53% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.84% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.90% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.52% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.10% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.79% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.21% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.42% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.35% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.20% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.08% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.54% | 97.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.64% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.40% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.72% | 82.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.68% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73798220 |
| LOTUS | LTS0066095 |
| wikiData | Q105371448 |